ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate

C16H22N2O6 — CID 70529718

IUPACethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate
SMILESCCCN(C(=O)OCC)C1c2cc([N+](=O)[O-])ccc2OC(C)C1O
InChIInChI=1S/C16H22N2O6/c1-4-8-17(16(20)23-5-2)14-12-9-11(18(21)22)6-7-13(12)24-10(3)15(14)19/h6-7,9-10,14-15,19H,4-5,8H2,1-3H3
InChIKeyFUQMLYSOEGBQHD-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.65
Rot. Bonds5

About ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate

ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate (PubChem CID 70529718) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate.

Molecular Properties

Compound Nameethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate
PubChem CID70529718
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Nameethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate
SMILESCCCN(C(=O)OCC)C1c2cc([N+](=O)[O-])ccc2OC(C)C1O
InChIInChI=1S/C16H22N2O6/c1-4-8-17(16(20)23-5-2)14-12-9-11(18(21)22)6-7-13(12)24-10(3)15(14)19/h6-7,9-10,14-15,19H,4-5,8H2,1-3H3
InChIKeyFUQMLYSOEGBQHD-UHFFFAOYSA-N
XLogP2.65
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal
CID 88512527
3-[2-ethoxy-3-[[(2S,3R)-3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl]amino]prop-1-enoxy]prop-1-en-1-one
CID 54351861
ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate
CID 15415156
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol
CID 102567548
ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate
CID 69497347
ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate
CID 14936007
ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate
CID 142101225
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
CID 10637786

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate?
The IUPAC name of ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate (CID 70529718) is ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate.
What is the SMILES notation for ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate?
The canonical SMILES for ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate is CCCN(C(=O)OCC)C1c2cc([N+](=O)[O-])ccc2OC(C)C1O.
What is the InChIKey of ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate?
The InChIKey is FUQMLYSOEGBQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-4-8-17(16(20)23-5-2)14-12-9-11(18(21)22)6-7-13(12)24-10(3)15(14)19/h6-7,9-10,14-15,19H,4-5,8H2,1-3H3.
What are the key properties of ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate?
ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate has a molecular weight of 338.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate is sourced from PubChem (CID 70529718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).